(6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione

C13H22N2O2S — CID 167863207

IUPAC(6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)C(C2CCCCC2)NC1=O
InChIInChI=1S/C13H22N2O2S/c1-18-8-7-10-12(16)15-11(13(17)14-10)9-5-3-2-4-6-9/h9-11H,2-8H2,1H3,(H,14,17)(H,15,16)/t10-,11?/m0/s1
InChIKeyXNBKMHJRNISXBZ-VUWPPUDQSA-N
MW270.40 g/mol
LogP1.30
Rot. Bonds4

About (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione

(6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione (PubChem CID 167863207) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione
PubChem CID167863207
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name(6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)C(C2CCCCC2)NC1=O
InChIInChI=1S/C13H22N2O2S/c1-18-8-7-10-12(16)15-11(13(17)14-10)9-5-3-2-4-6-9/h9-11H,2-8H2,1H3,(H,14,17)(H,15,16)/t10-,11?/m0/s1
InChIKeyXNBKMHJRNISXBZ-VUWPPUDQSA-N
XLogP1.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione (CID 167863207) is (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione is CSCC[C@@H]1NC(=O)C(C2CCCCC2)NC1=O.
What is the InChIKey of (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is XNBKMHJRNISXBZ-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-18-8-7-10-12(16)15-11(13(17)14-10)9-5-3-2-4-6-9/h9-11H,2-8H2,1H3,(H,14,17)(H,15,16)/t10-,11?/m0/s1.
What are the key properties of (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
(6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 270.40 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 167863207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).